ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C26H29N3O5S — CID 154635787

IUPACethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnc(C(=O)NC)s3)cc1CC2C(C)(C)C
InChIInChI=1S/C26H29N3O5S/c1-7-34-25(32)17-13-29-18(11-19(17)30)15-10-20(33-6)16(8-14(15)9-22(29)26(2,3)4)21-12-28-24(35-21)23(31)27-5/h8,10-13,22H,7,9H2,1-6H3,(H,27,31)
InChIKeyYCECNFNLAQBNIP-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.33
Rot. Bonds5

About ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 154635787) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID154635787
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnc(C(=O)NC)s3)cc1CC2C(C)(C)C
InChIInChI=1S/C26H29N3O5S/c1-7-34-25(32)17-13-29-18(11-19(17)30)15-10-20(33-6)16(8-14(15)9-22(29)26(2,3)4)21-12-28-24(35-21)23(31)27-5/h8,10-13,22H,7,9H2,1-6H3,(H,27,31)
InChIKeyYCECNFNLAQBNIP-UHFFFAOYSA-N
XLogP4.33
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 154635787) is ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnc(C(=O)NC)s3)cc1CC2C(C)(C)C.
What is the InChIKey of ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is YCECNFNLAQBNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-7-34-25(32)17-13-29-18(11-19(17)30)15-10-20(33-6)16(8-14(15)9-22(29)26(2,3)4)21-12-28-24(35-21)23(31)27-5/h8,10-13,22H,7,9H2,1-6H3,(H,27,31).
What are the key properties of ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 154635787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).